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	hartrees
Energy at 0K	-1357.778918
Energy at 298.15K	-1357.782904
HF Energy	-1357.778918
Nuclear repulsion energy	629.683626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	814	788	416.90
2	A₁	668	646	16.46
3	A₁	569	551	69.50
4	A₁	372	360	4.80
5	B₁	472	457	0.00
6	B₂	596	577	0.00
7	B₂	317	307	0.00
8	E	869	841	330.41
8	E	869	841	330.41
9	E	546	528	11.18
9	E	546	528	11.18
10	E	413	399	0.60
10	E	413	399	0.60
11	E	249	241	0.00
11	E	249	241	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	-0.264
Cl2	0.000	0.000	1.833
F3	0.000	1.601	-0.284
F4	1.601	0.000	-0.284
F5	0.000	-1.601	-0.284
F6	-1.601	0.000	-0.284
F7	0.000	0.000	-1.857

	S1	Cl2	F3	F4	F5	F6	F7
S1		2.0965	1.6012	1.6012	1.6012	1.6012	1.5935
Cl2	2.0965		2.6537	2.6537	2.6537	2.6537	3.6900
F3	1.6012	2.6537		2.2643	3.2021	2.2643	2.2449
F4	1.6012	2.6537	2.2643		2.2643	3.2021	2.2449
F5	1.6012	2.6537	3.2021	2.2643		2.2643	2.2449
F6	1.6012	2.6537	2.2643	3.2021	2.2643		2.2449
F7	1.5935	3.6900	2.2449	2.2449	2.2449	2.2449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	S1	F3	90.710	Cl2	S1	F4	90.710
Cl2	S1	F5	90.710	Cl2	S1	F6	90.710
Cl2	S1	F7	180.000	F3	S1	F4	89.991
F3	S1	F5	178.581	F3	S1	F6	89.991
F3	S1	F7	89.290	F4	S1	F5	89.991
F4	S1	F6	178.581	F4	S1	F7	89.290
F5	S1	F6	89.991	F5	S1	F7	89.290
F6	S1	F7	89.290

All results from a given calculation for SF₅Cl (sulfur chloropentafluoride)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	2.605
2	Cl	-0.246
3	F	-0.468
4	F	-0.468
5	F	-0.468
6	F	-0.468
7	F	-0.487

	x	y	z	Total
	0.000	0.000	0.599	0.599
CHELPG
AIM
ESP

<r²>	216.001
(<r²>)^1/2	14.697

All results from a given calculation for SF5Cl (sulfur chloropentafluoride)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for SF₅Cl (sulfur chloropentafluoride)